| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:surfacechem [2021/04/04 23:13] – [表面化学[[目录]]] liu.jun | adf:surfacechem [2024/01/16 10:51] (当前版本) – [表面化学[[目录]]] liu.jun |
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| | [[adf:publishedpapers|上级目录]] |
| ======表面化学[[目录]]====== | ======表面化学[[目录]]====== |
| | - [[https://www.fermitech.com.cn/news/bandhighlight202401/|Mn掺杂MoS2纳米片改善析氢性能的DFT QTAIM分析]], Materials Today Comm.,2024, 38, 107786 |
| * [[https://www.nature.com/articles/s41467-019-12831-0|MoTe2在析氢反应中的快速电化学活化(Nature Comm. 2019)]] | - [[https://www.nature.com/articles/s41467-023-35860-2|近红外特征是通过表面等离子体利用水将宽带CO2还原为碳氢化合物(Nat. Comm. 2023)]] |
| * [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight-201902|原位观察活性MoS2模型催化剂加氢脱硫（Nature Comm.，2019）]] | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight202105|配位不饱和Cu位点的精准合成及其在氯乙烯单体合成中的催化行为研究(ACS Catal. 2021)]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/bandhighlight-201902|费托反应研究最新进展（Nature Comm.，2019）]] | - [[https://www.nature.com/articles/s41467-019-12831-0|MoTe2在析氢反应中的快速电化学活化(Nature Comm. 2019)]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-080|通过对扩展系统的能量分解分析，推导分子、表面和固体的成键概念（WIREs Comput. Mol. Sci. 2018）]] | - [[https://www.fermitech.com.cn/ams/ams_application/bandhighlight-201902|原位观察活性MoS2模型催化剂加氢脱硫（Nature Comm.，2019）]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|酸催化醚裂解（Angew. Chem. Int. Ed., 2017）]] | - [[http://www.fermitech.com.cn/adf/adf_application/bandhighlight-201902|费托反应研究最新进展（Nature Comm.，2019）]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-080|通过对扩展系统的能量分解分析，推导分子、表面和固体的成键概念（WIREs Comput. Mol. Sci. 2018）]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|酸催化醚裂解（Angew. Chem. Int. Ed., 2017）]] |
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| =====其他===== | =====其他===== |
| | ====2023==== |
| | - 【南京工业大学杨晓宁教授课题组】氮氧共修饰碳纳米管结构稳定性和氮氧化物吸附的DFT模拟, Surfaces and Interfaces, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S2468023023008672|10.1016/j.surfin.2023.103498]] |
| | - 超重7p元素及其化合物在金表面吸附行为的理论研究及其与较轻同系物的比较, Physical Chemistry Chemical Physics, 2023, DOI: [[https://pubs.rsc.org/en/content/articlelanding/2023/cp/d3cp00856h/unauth|10.1039/D3CP00856H]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0169433223001964|Fe修饰单层锑的气敏性质的DFT研究(Applied Surface Science 2023)]] |
| | ====2022==== |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/adom.202201176|合理的两亲配体工程可以提高基于CsPbBr3纳米晶体的发光二极管的稳定性和效率(Adv. Optical Mater. 2022)]] |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26855|用能量分解分析揭示表面Ullmann反应中间体的成键特征(J Comput Chem. 2022)]] |
| ====2021==== | ====2021==== |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S1386947721000758|硼酚/氮化硼（B/BN）界面作为工业气体传感器的计算研究(Physica E: Low-dimensional Systems and Nanostructures 2021)]] | - [[https://iopscience.iop.org/article/10.1088/1361-648X/ac1aee/pdf|Surface functionalization with nonalternant aromatic compounds: a Computational study of azulene and naphthalene on Si(Journal of Physics: Condensed Matter 2021)]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08815|亚纳米氧化物负载金属催化剂光诱导过程的理论研究(J. Phys. Chem. C 2021)]] | - [[https://www.fermitech.com.cn/ams/ams_application/reaxffhighlight202102|氟化氢刻蚀二氧化硅的ReaxFF分子动力学模拟(ACS Omega 2021)]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03345|10K下冰中质子空穴转移传递电子：表面OH自由基的作用(J. Phys. Chem. Lett. 2021)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S1386947721000758|硼酚/氮化硼（B/BN）界面作为工业气体传感器的计算研究(Physica E: Low-dimensional Systems and Nanostructures 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c08815|亚纳米氧化物负载金属催化剂光诱导过程的理论研究(J. Phys. Chem. C 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.0c03345|10K下冰中质子空穴转移传递电子：表面OH自由基的作用(J. Phys. Chem. Lett. 2021)]] |
| ====2020==== | ====2020==== |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S0167732220370926|深共晶溶剂在石墨烯和缺陷石墨烯纳米片上吸附的DFT研究(Journal of Molecular Liquids 2020)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S0167732220370926|深共晶溶剂在石墨烯和缺陷石墨烯纳米片上吸附的DFT研究(Journal of Molecular Liquids 2020)]] |
| * [[https://www.sciencedirect.com/science/article/pii/S2468023020307197|射频磁控溅射沉积羟基磷灰石和含硅羟基磷灰石涂层的从头计算和划痕试验研究(Surfaces and Interfaces 2020)]] | - [[https://www.sciencedirect.com/science/article/pii/S2468023020307197|射频磁控溅射沉积羟基磷灰石和含硅羟基磷灰石涂层的从头计算和划痕试验研究(Surfaces and Interfaces 2020)]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04673|杂环芳烃对吡嗪在Ge（100）-2×1表面吸附的影响(J. Phys. Chem. C 2020)]] | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c04673|杂环芳烃对吡嗪在Ge（100）-2×1表面吸附的影响(J. Phys. Chem. C 2020)]] |
| * [[https://link.springer.com/article/10.3103/S1068366620040121|“轮-轨”摩擦表面的金属镀层(Journal of Friction and Wear 2020)]] | - [[https://link.springer.com/article/10.3103/S1068366620040121|“轮-轨”摩擦表面的金属镀层(Journal of Friction and Wear 2020)]] |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S100495412030375X|化学环化过程中C1系列分子与NiO氧载体表面的内在相互作用(中国化学工程学报 2020)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S100495412030375X|化学环化过程中C1系列分子与NiO氧载体表面的内在相互作用(中国化学工程学报 2020)]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00915|Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces(. Phys. Chem. C 2020)]] | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00915|Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces(J. Phys. Chem. C 2020)]] |
| |
| ====更早==== | ====更早==== |
| * [[https://link.springer.com/article/10.1007/s11581-019-03028-y|Experimental, theoretical, and surface study for corrosion inhibition of mild steel in 1 M HCl by using synthetic anti-biotic derivatives (Ionics, 2019)]] | - [[https://link.springer.com/article/10.1007/s11581-019-03028-y|Experimental, theoretical, and surface study for corrosion inhibition of mild steel in 1 M HCl by using synthetic anti-biotic derivatives (Ionics, 2019)]] |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S0169433219305641|Evaluation and modeling of the surface characteristics of troilite (FeS) (Applied Surface Science 2019)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S0169433219305641|Evaluation and modeling of the surface characteristics of troilite (FeS) (Applied Surface Science 2019)]] |
| * [[https://www.sciencedirect.com/science/article/abs/pii/S0022286018313504|Antibacterial activity of $Mg_{1-x}Ni_xO$(x=0.5) nano-solid solution; experimental and computational approach (Journal of Molecular Structure 2019)]] | - [[https://www.sciencedirect.com/science/article/abs/pii/S0022286018313504|Antibacterial activity of $Mg_{1-x}Ni_xO$(x=0.5) nano-solid solution; experimental and computational approach (Journal of Molecular Structure 2019)]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00101|Reactivity of Superheavy Elements Cn, Nh, and Fl and Their Lighter Homologues Hg, Tl, and Pb, Respectively, with a Gold Surface from Periodic DFT Calculations (Inorg. Chem. 2018)]] | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.8b00101|Reactivity of Superheavy Elements Cn, Nh, and Fl and Their Lighter Homologues Hg, Tl, and Pb, Respectively, with a Gold Surface from Periodic DFT Calculations (Inorg. Chem. 2018)]] |
